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Theoretical am1 studies of inclusion complexes of α- and β-cyclodextrins with methylated benzoic acids and phenol, and γ-cyclodextrin with buckminsterfullerene

✍ Scribed by Nicholas Bodor; Ming-Ju Huang; John D. Watts

Publisher
Springer Netherlands
Year
1996
Tongue
English
Weight
361 KB
Volume
25
Category
Article
ISSN
0923-0750

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Theoretical studies of inclusion complex
Theoretical studies of inclusion complexes of α- and β-cyclodextrin with benzoic acid and phenol
✍ Ming-Ju Huang; John D. Watts; Nicholas Bodor 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 257 KB 👁 1 views

A series of semiempirical molecular orbital calculations using the AM1 method were performed on the inclusion complexes of ␣and ␤-cyclodextrin with benzoic acid and phenol in the ''head-first'' and ''tail-first'' positions. The AM1 results show that ␣-cyclodextrin complexes with both guest compounds

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✍ Ming-Ju Huang; John D. Watts; Nicholas Bodor 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 1 views

AM1 semiempirical molecular orbital calculations have been performed Ž . on the inclusion complexes of ␤-cyclodextrin ␤-CD with methylated benzoic acids in two orientations, the ''head-first'' and ''tail-first'' positions. In the former, the CO H 2 group points toward the primary hydroxyls of the CD

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✍ Jose Manuel Madrid; Javier Pozuelo; Francisco Mendicuti; Wayne L. Mattice 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 308 KB

Molecular mechanics calculations were employed to study the inclusion of 2-methyl naphthoate in alpha- and beta-cyclodextrin in vacuo and in the presence of water as a solvent. The driving forces for complexation are dominated by nonbonded van der Waals host:guest interactions in both environments.